5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide (Q27160585)

(2xi)-2-O-{2-Methoxy-4-[(5-oxotetrahydro-2-furanyl)methyl]phenyl}-beta-L-arabino-hexopyranuronic acid (English)

9 October 2016

chemical formula

C₁₈H₂₂O₁₀

0 references

canonical SMILES

COC=1C=C(C=CC1OC2(C(C(C(C(=O)O)(OC2(O)[H])[H])(O)[H])(O)[H])[H])CC3(CCC(=O)O3)[H]

1 reference

5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide (English)

9 October 2016

isomeric SMILES

COC=1C=C(C=CC1OC2([C@@]([C@]([C@](C(=O)O)(O[C@@]2(O)[H])[H])(O)[H])(O)[H])[H])CC3(CCC(=O)O3)[H]

1 reference

5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide (English)

InChI=1S/C18H22O10/c1-25-11-7-8(6-9-3-5-12(19)26-9)2-4-10(11)27-16-14(21)13(20)15(17(22)23)28-18(16)24/h2,4,7,9,13-16,18,20-21,24H,3,5-6H2,1H3,(H,22,23)/t9?,13-,14-,15-,16?,18+/m1/s1

9 October 2016

Identifiers

InChI

1 reference

5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide (English)

CISWUCBSWWHCJB-WWHSGRCBSA-N

9 October 2016

InChIKey

2 references

5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide (English)

9 October 2016

stated in

ChEBI release 2020-09-01

1 reference

matched by identifier from

(2xi)-2-O-{2-Methoxy-4-[(5-oxotetrahydro-2-furanyl)methyl]phenyl}-beta-L-arabino-hexopyranuronic acid (English)

9 October 2016

2 references

26 December 2021

InChIKey

CISWUCBSWWHCJB-WWHSGRCBSA-N

ChEBI ID

88694

mapping relation type

2 references

5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide (English)